ID: ALA2268762

Max Phase: Preclinical

Molecular Formula: C30H36O10

Molecular Weight: 556.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O

Standard InChI:  InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1

Standard InChI Key:  MWGNJVCCJCKLGJ-MMYMTLEZSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 556.61

Molecular Weight (Monoisotopic): 556.2308

AlogP: 3.14

#Rotatable Bonds: 12

Polar Surface Area: 147.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: 1.44

References

1. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A..  (2003)  Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth.,  51  (21): [PMID:14518939] [10.1021/jf034644c]

Source

Source(1):

• Scientific Literature